{"paper":{"title":"Molecular-level understanding of the WGS and reverse WGS reactions on Rh through hierarchical multiscale approach","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["physics.chem-ph"],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Karsten Reuter, Matteo Maestri","submitted_at":"2012-04-04T08:46:34Z","abstract_excerpt":"Hierarchically combining semi-empirical methods and first-principles calculations we gain a novel and noteworthy picture of the molecular-level mechanisms that govern the water-gas-shift (WGS) and reverse water-gas-shift (r-WGS) reactions on Rh catalysts. Central to this picture is that the WGS and r-WGS follow two different dominant reaction mechanisms: WGS proceeds according to a carboxyl (COOH) mechanism, whereas r-WGS proceeds according to a redox (CO2 {\\to} CO + O) mechanism. The obtained results furthermore underscore the danger of common first-principles analyses that focus on a priori "},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1204.0892","kind":"arxiv","version":1},"verdict":{"id":null,"model_set":{},"created_at":null,"strongest_claim":"","one_line_summary":"","pipeline_version":null,"weakest_assumption":"","pith_extraction_headline":""},"references":{"count":0,"sample":[],"resolved_work":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","internal_anchors":0},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"}